(5E)-1-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

C21H17N3O4 — CID 1491376

IUPAC(5E)-1-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cn(C)c4ccccc34)C2=O)cc1
InChIInChI=1S/C21H17N3O4/c1-23-12-13(16-5-3-4-6-18(16)23)11-17-19(25)22-21(27)24(20(17)26)14-7-9-15(28-2)10-8-14/h3-12H,1-2H3,(H,22,25,27)/b17-11+
InChIKeyWXKKRFFTBPALMC-GZTJUZNOSA-N
MW375.38 g/mol
LogP2.85
Rot. Bonds3

About (5E)-1-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1491376) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is (5E)-1-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1491376
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name(5E)-1-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cn(C)c4ccccc34)C2=O)cc1
InChIInChI=1S/C21H17N3O4/c1-23-12-13(16-5-3-4-6-18(16)23)11-17-19(25)22-21(27)24(20(17)26)14-7-9-15(28-2)10-8-14/h3-12H,1-2H3,(H,22,25,27)/b17-11+
InChIKeyWXKKRFFTBPALMC-GZTJUZNOSA-N
XLogP2.85
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1491376) is (5E)-1-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)/C(=C\c3cn(C)c4ccccc34)C2=O)cc1.
What is the InChIKey of (5E)-1-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is WXKKRFFTBPALMC-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-23-12-13(16-5-3-4-6-18(16)23)11-17-19(25)22-21(27)24(20(17)26)14-7-9-15(28-2)10-8-14/h3-12H,1-2H3,(H,22,25,27)/b17-11+.
What are the key properties of (5E)-1-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 375.38 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1491376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).